CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D2H	¹A_g

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-460.139431
Energy at 298.15K	-460.147468
HF Energy	-459.014454
Nuclear repulsion energy	594.539615

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at CID/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3358	3102	0.00
2	A_g	3341	3086	0.00
3	A_g	1838	1698	0.00
4	A_g	1608	1485	0.00
5	A_g	1532	1415	0.00
6	A_g	1265	1168	0.00
7	A_g	1205	1113	0.00
8	A_g	1071	990	0.00
9	A_g	828	765	0.00
10	A_g	423	391	0.00
11	A_u	1014	937	0.00
12	A_u	943	871	0.00
13	A_u	625	578	0.00
14	A_u	598	552	0.00
15	A_u	156	144	0.00
16	B_1g	1013	936	0.00
17	B_1g	943	871	0.00
18	B_1g	684	632	0.00
19	B_1g	487	449	0.00
20	B_1u	3357	3101	45.57
21	B_1u	3341	3086	18.50
22	B_1u	1776	1641	0.16
23	B_1u	1571	1451	53.70
24	B_1u	1337	1235	27.16
25	B_1u	1233	1138	31.14
26	B_1u	1122	1036	0.11
27	B_1u	1032	954	38.15
28	B_1u	661	610	4.23
29	B_2g	979	904	0.00
30	B_2g	816	754	0.00
31	B_2g	439	406	0.00
32	B_2g	343	317	0.00
33	B_2u	3352	3096	46.81
34	B_2u	3327	3073	0.67
35	B_2u	1788	1652	1.14
36	B_2u	1583	1462	10.60
37	B_2u	1383	1278	1.91
38	B_2u	1223	1129	10.08
39	B_2u	1138	1051	1.03
40	B_2u	778	719	0.65
41	B_2u	227	209	0.73
42	B_3g	3351	3095	0.00
43	B_3g	3327	3073	0.00
44	B_3g	1784	1648	0.00
45	B_3g	1586	1465	0.00
46	B_3g	1397	1291	0.00
47	B_3g	1182	1092	0.00
48	B_3g	1052	972	0.00
49	B_3g	645	596	0.00
50	B_3g	600	554	0.00
51	B_3u	976	902	7.50
52	B_3u	805	744	140.04
53	B_3u	395	365	2.07
54	B_3u	113	104	2.74

Unscaled Zero Point Vibrational Energy (zpe) 36474.0 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 33691.0 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at CID/6-31G*

A	B	C
0.09537	0.02275	0.01837

See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-31G*

Point Group is D_2h

Cartesians (Å)

Atom	y (Å)	z (Å)
C1	0.706	0.751
C2	0.706	-0.751
C3	-0.706	0.751
C4	-0.706	-0.751
C5	1.435	1.898
C6	0.688	3.097
C7	-0.688	3.097
C8	-1.435	1.898
C9	1.435	-1.898
C10	0.688	-3.097
C11	-0.688	-3.097
C12	-1.435	-1.898
H13	2.512	1.919
H14	1.212	4.039
H15	-1.212	4.039
H16	-2.512	1.919
H17	2.512	-1.919
H18	1.212	-4.039
H19	-1.212	-4.039
H20	-2.512	-1.919

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	C7	C8	C9	C10	C11	C12	H13	H14	H15	H16	H17	H18	H19	H20
C1		1.5026	1.4117	2.0617	1.3587	2.3456	2.7283	2.4283	2.7477	3.8482	4.0927	3.4059	2.1506	3.3265	3.8061	3.4231	3.2235	4.8170	5.1599	4.1813
C2	1.5026		2.0617	1.4117	2.7477	3.8482	4.0927	3.4059	1.3587	2.3456	2.7283	2.4283	3.2235	4.8170	5.1599	4.1813	2.1506	3.3265	3.8061	3.4231
C3	1.4117	2.0617		1.5026	2.4283	2.7283	2.3456	1.3587	3.4059	4.0927	3.8482	2.7477	3.4231	3.8061	3.3265	2.1506	4.1813	5.1599	4.8170	3.2235
C4	2.0617	1.4117	1.5026		3.4059	4.0927	3.8482	2.7477	2.4283	2.7283	2.3456	1.3587	4.1813	5.1599	4.8170	3.2235	3.4231	3.8061	3.3265	2.1506
C5	1.3587	2.7477	2.4283	3.4059		1.4126	2.4375	2.8692	3.7959	5.0504	5.4270	4.7583	1.0776	2.1527	3.4039	3.9467	3.9658	5.9413	6.5001	5.4902
C6	2.3456	3.8482	2.7283	4.0927	1.4126		1.3753	2.4375	5.0504	6.1937	6.3446	5.4270	2.1718	1.0781	2.1201	3.4097	5.3370	7.1552	7.3844	5.9492
C7	2.7283	4.0927	2.3456	3.8482	2.4375	1.3753		1.4126	5.4270	6.3446	6.1937	5.0504	3.4097	2.1201	1.0781	2.1718	5.9492	7.3844	7.1552	5.3370
C8	2.4283	3.4059	1.3587	2.7477	2.8692	2.4375	1.4126		4.7583	5.4270	5.0504	3.7959	3.9467	3.4039	2.1527	1.0776	5.4902	6.5001	5.9413	3.9658
C9	2.7477	1.3587	3.4059	2.4283	3.7959	5.0504	5.4270	4.7583		1.4126	2.4375	2.8692	3.9658	5.9413	6.5001	5.4902	1.0776	2.1527	3.4039	3.9467
C10	3.8482	2.3456	4.0927	2.7283	5.0504	6.1937	6.3446	5.4270	1.4126		1.3753	2.4375	5.3370	7.1552	7.3844	5.9492	2.1718	1.0781	2.1201	3.4097
C11	4.0927	2.7283	3.8482	2.3456	5.4270	6.3446	6.1937	5.0504	2.4375	1.3753		1.4126	5.9492	7.3844	7.1552	5.3370	3.4097	2.1201	1.0781	2.1718
C12	3.4059	2.4283	2.7477	1.3587	4.7583	5.4270	5.0504	3.7959	2.8692	2.4375	1.4126		5.4902	6.5001	5.9413	3.9658	3.9467	3.4039	2.1527	1.0776
H13	2.1506	3.2235	3.4231	4.1813	1.0776	2.1718	3.4097	3.9467	3.9658	5.3370	5.9492	5.4902		2.4874	4.2850	5.0241	3.8373	6.0980	7.0257	6.3219
H14	3.3265	4.8170	3.8061	5.1599	2.1527	1.0781	2.1201	3.4039	5.9413	7.1552	7.3844	6.5001	2.4874		2.4232	4.2850	6.0980	8.0782	8.4338	7.0257
H15	3.8061	5.1599	3.3265	4.8170	3.4039	2.1201	1.0781	2.1527	6.5001	7.3844	7.1552	5.9413	4.2850	2.4232		2.4874	7.0257	8.4338	8.0782	6.0980
H16	3.4231	4.1813	2.1506	3.2235	3.9467	3.4097	2.1718	1.0776	5.4902	5.9492	5.3370	3.9658	5.0241	4.2850	2.4874		6.3219	7.0257	6.0980	3.8373
H17	3.2235	2.1506	4.1813	3.4231	3.9658	5.3370	5.9492	5.4902	1.0776	2.1718	3.4097	3.9467	3.8373	6.0980	7.0257	6.3219		2.4874	4.2850	5.0241
H18	4.8170	3.3265	5.1599	3.8061	5.9413	7.1552	7.3844	6.5001	2.1527	1.0781	2.1201	3.4039	6.0980	8.0782	8.4338	7.0257	2.4874		2.4232	4.2850
H19	5.1599	3.8061	4.8170	3.3265	6.5001	7.3844	7.1552	5.9413	3.4039	2.1201	1.0781	2.1527	7.0257	8.4338	8.0782	6.0980	4.2850	2.4232		2.4874
H20	4.1813	3.4231	3.2235	2.1506	5.4902	5.9492	5.3370	3.9658	3.9467	3.4097	2.1718	1.0776	6.3219	7.0257	6.0980	3.8373	5.0241	4.2850	2.4874

picture of biphenylene state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.000	C1	C2	C9	147.563
C1	C3	C4	90.000	C1	C3	C8	122.437
C1	C5	C6	115.638	C1	C5	H13	123.537
C2	C1	C3	90.000	C2	C1	C5	147.563
C2	C4	C3	90.000	C2	C4	C12	122.437
C2	C9	C10	115.638	C2	C9	H17	123.537
C3	C1	C5	122.437	C3	C4	C12	147.563
C3	C8	C7	115.638	C3	C8	H16	123.537
C4	C2	C9	122.437	C4	C3	C8	147.563
C4	C12	C11	115.638	C4	C12	H20	123.537
C5	C6	C7	121.925	C5	C6	H14	118.998
C6	C5	H13	120.825	C6	C7	C8	121.925
C6	C7	H15	119.077	C7	C6	H14	119.077
C7	C8	H16	120.825	C8	C7	H15	118.998
C9	C10	C11	121.925	C9	C10	H18	118.998
C10	C9	H17	120.825	C10	C11	C12	121.925
C10	C11	H19	119.077	C11	C10	H18	119.077
C11	C12	H20	120.825	C12	C11	H19	118.998

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₁₂H₈ (biphenylene)

using model chemistry: CID/6-31G*

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C12H8 (biphenylene)

using model chemistry: CID/6-31G*

States and conformations

All results from a given calculation for C₁₂H₈ (biphenylene)